material

Ba3V2O8

ID:

mp-19365

DOI:

10.17188/1194372


Tags: Tribarium bis(vanadate) Tribarium divanadate(V) High pressure experimental phase Tribarium divanadate

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.031 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.91 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.743 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 1 1> <0 0 1> 0.000 30.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 211.0
Cu (mp-30) <1 1 1> <0 0 1> 0.001 90.4
Mg (mp-153) <0 0 1> <0 0 1> 0.003 271.3
Au (mp-81) <1 0 0> <0 0 1> 0.005 331.6
AlN (mp-661) <0 0 1> <0 0 1> 0.006 211.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.008 211.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.008 120.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.010 127.4
Ag (mp-124) <1 1 1> <0 0 1> 0.011 30.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.018 211.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.020 271.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.020 271.3
Ag (mp-124) <1 0 0> <0 0 1> 0.026 331.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.037 120.6
BN (mp-984) <0 0 1> <0 0 1> 0.039 211.0
C (mp-48) <0 0 1> <0 0 1> 0.040 271.3
Cu (mp-30) <1 0 0> <0 0 1> 0.040 211.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.043 271.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.044 271.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.045 90.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.047 361.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.059 211.0
Al (mp-134) <1 1 1> <0 0 1> 0.087 361.8
C (mp-48) <1 0 0> <0 0 1> 0.089 361.8
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.091 211.0
BN (mp-984) <1 1 0> <0 0 1> 0.108 271.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.113 211.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.120 211.0
Mg (mp-153) <1 0 1> <0 0 1> 0.123 241.2
Si (mp-149) <1 1 1> <0 0 1> 0.124 211.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.129 271.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.130 211.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.131 254.8
Ag (mp-124) <1 1 0> <0 0 1> 0.142 120.6
C (mp-66) <1 1 1> <0 0 1> 0.168 90.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.172 331.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.174 254.8
Cu (mp-30) <1 1 0> <0 0 1> 0.177 150.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.186 90.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.189 254.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.195 361.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.195 180.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.195 241.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.196 90.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.197 150.7
AlN (mp-661) <1 1 0> <0 0 1> 0.199 271.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.200 90.4
GaN (mp-804) <0 0 1> <0 0 1> 0.207 271.3
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.210 90.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 47 50 -4 -0 0
47 97 50 4 0 0
50 50 145 0 -0 0
-4 4 0 30 0 0
-0 0 -0 0 30 -4
0 0 0 0 -4 25
Compliance Tensor Sij (10-12Pa-1)
14.8 -5.6 -3.1 2.9 0 0
-5.6 14.8 -3.1 -2.9 0 0
-3.1 -3.1 9.1 0 0 0
2.9 -2.9 0 34.1 0 0
0 0 0 0 34.1 5.7
0 0 0 0 5.7 40.9
Shear Modulus GV
30 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3MnCrO8 (mp-761384) 0.3309 0.008 4
K2Be2PbF8 (mp-7385) 0.3884 0.000 4
K2SrBe2F8 (mp-12626) 0.4414 0.002 4
K2Pb(SO4)2 (mp-21099) 0.5451 0.000 4
Ba3(AsO4)2 (mp-9783) 0.1205 0.000 3
Ba3Cr2O8 (mp-18913) 0.1094 0.014 3
Ba3Mn2O8 (mp-19188) 0.2396 0.000 3
Sr3(AsO4)2 (mp-755082) 0.2217 0.000 3
Sr3(PO4)2 (mp-4632) 0.2489 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv Ba_sv
Final Energy/Atom
-7.2189 eV
Corrected Energy
-102.8278 eV
-102.8278 eV = -93.8455 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 14237
  • 78169
  • 167695
Submitted by
User remarks:
  • Tribarium bis(vanadate)
  • High pressure experimental phase

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)